One might argue the many aspects of crystallography have been FAIR since the
acceptance and widespread adoption of the CIF format, which clearly addressed the
machine-actionability aspect of FAIR well ahead of its time. It is only recently that
raw data have been considered as FAIR and the community is avidly in discussion
about why and when one might make raw diffraction data openly and FAIRly
available. However, while CIF addresses aspects of interoperability and reusability
and technically enables data to be findable, it is worth noting that it is only recently
that the community has begun to consider the Open aspects of FAIR. While our data
is well structured and tools exist to explore it very well, they have not been
essentially open. This is illustrated by some of the other FAIR guiding principles:
F3 metadata clearly and explicitly include the identifier of the data it describes;
A1 (meta)data are retrievable by their identifier using a standardized communications
protocol;
A1.1 the (communications) protocol is open, free and universally implementable
I3 (meta)data include qualified references to other (meta)data
R1.1 (meta)data are released with a clear and accessible data usage license
R1.2 (meta)data are associated with detailed provenance
Social and financial attitudes are beginning to change; however, there is still a
considerable amount of work to be done. A truly FAIR approach is difficult to
achieve, particularly in the home laboratory where often a single crystallographer is
operating under constrained financial and political circumstances. However, funders
of research are now beginning to realise this and are in fact driving the FAIR agenda.
Many funding agencies, e.g. NSF [80] and UKRI [81], with the European Research
Council [82] generally being the most forthright, now provide support, admittedly
generally within large grants, to ensure FAIR data results from their funded research.
This funding and its associated mandates ensure not only that individual laboratories
are able to devote appropriate resources to good data stewardship but also that via a
full economic costing model it enables institutions to support its researchers to work
in the spirit of the FAIR principles. Crystallographic databases are becoming
increasingly aware of the importance of the FAIR principles and good data stewardship and are currently rapidly developing their strategies in this respect [83].
2.3.4 Complexity and Diversity of Chemistry
Finally, given that service crystallography is an underpinning technique, it is worth
considering in brief the extent to which the field of chemistry has developed in recent
years. There is an ever-increasing drive from funding agencies and society for
fundamental research to address real-world problems – this has led to an increased
complexity in the nature of chemistry research being undertaken. Furthermore, this
drives a greater need to understand the application of materials in ‘real-world’
situations. These drivers produce significant challenges for crystallographers –
both in the sheer size and complexity of the structures being generated and often
in their dynamic nature. This often means molecular structures are much larger and
can be comprised of multiple components – meaning they can be flexible and adopt
Leading Edge Chemical Crystallography Service Provision and Its Impact on. . .
103
acceptance and widespread adoption of the CIF format, which clearly addressed the
machine-actionability aspect of FAIR well ahead of its time. It is only recently that
raw data have been considered as FAIR and the community is avidly in discussion
about why and when one might make raw diffraction data openly and FAIRly
available. However, while CIF addresses aspects of interoperability and reusability
and technically enables data to be findable, it is worth noting that it is only recently
that the community has begun to consider the Open aspects of FAIR. While our data
is well structured and tools exist to explore it very well, they have not been
essentially open. This is illustrated by some of the other FAIR guiding principles:
F3 metadata clearly and explicitly include the identifier of the data it describes;
A1 (meta)data are retrievable by their identifier using a standardized communications
protocol;
A1.1 the (communications) protocol is open, free and universally implementable
I3 (meta)data include qualified references to other (meta)data
R1.1 (meta)data are released with a clear and accessible data usage license
R1.2 (meta)data are associated with detailed provenance
Social and financial attitudes are beginning to change; however, there is still a
considerable amount of work to be done. A truly FAIR approach is difficult to
achieve, particularly in the home laboratory where often a single crystallographer is
operating under constrained financial and political circumstances. However, funders
of research are now beginning to realise this and are in fact driving the FAIR agenda.
Many funding agencies, e.g. NSF [80] and UKRI [81], with the European Research
Council [82] generally being the most forthright, now provide support, admittedly
generally within large grants, to ensure FAIR data results from their funded research.
This funding and its associated mandates ensure not only that individual laboratories
are able to devote appropriate resources to good data stewardship but also that via a
full economic costing model it enables institutions to support its researchers to work
in the spirit of the FAIR principles. Crystallographic databases are becoming
increasingly aware of the importance of the FAIR principles and good data stewardship and are currently rapidly developing their strategies in this respect [83].
2.3.4 Complexity and Diversity of Chemistry
Finally, given that service crystallography is an underpinning technique, it is worth
considering in brief the extent to which the field of chemistry has developed in recent
years. There is an ever-increasing drive from funding agencies and society for
fundamental research to address real-world problems – this has led to an increased
complexity in the nature of chemistry research being undertaken. Furthermore, this
drives a greater need to understand the application of materials in ‘real-world’
situations. These drivers produce significant challenges for crystallographers –
both in the sheer size and complexity of the structures being generated and often
in their dynamic nature. This often means molecular structures are much larger and
can be comprised of multiple components – meaning they can be flexible and adopt
Leading Edge Chemical Crystallography Service Provision and Its Impact on. . .
103